#------------------------------------------------------------------------------ #$Date: 2021-09-30 05:22:18 +0300 (Thu, 30 Sep 2021) $ #$Revision: 269400 $ #$URL: file:///home/coder/svn-repositories/cod/hkl/2/02/24/2022474.hkl $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2022474 _cell_angle_alpha 90.000 _cell_angle_beta 90.123 _cell_angle_gamma 90.000 _cell_length_a 17.3623 _cell_length_b 10.6691 _cell_length_c 10.1512 _exptl_crystal_F_000 736.00 _reflns_d_resolution_high 0.8000 _cod_data_source_file wv30022_120Ksup8.hkl _cod_data_source_block 2_120K _shelx_title ' 11HM025 in P21/c No14' _shelx_refln_list_code 4 _shelx_f_calc_maximum 216.76 _shelx_f_squared_multiplier 1.000 loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_calc _refln_F_squared_meas _refln_F_squared_sigma _refln_observed_status 3 0 0 3577.04 4632.57 650.69 o 4 0 0 3131.68 3297.62 97.33 o 5 0 0 259.20 323.97 17.08 o 6 0 0 1708.49 1856.21 95.80 o 7 0 0 184.30 181.60 15.29 o 8 0 0 88.46 86.15 33.58 o 9 0 0 350.23 336.81 29.58 o 10 0 0 865.09 977.71 74.73 o 11 0 0 390.61 437.45 41.40 o 12 0 0 233.19 224.27 29.75 o 13 0 0 606.58 684.56 52.42 o 14 0 0 2242.23 2449.84 102.72 o 15 0 0 708.18 720.59 58.09 o 16 0 0 90.42 125.58 68.69 o 17 0 0 601.01 672.32 58.37 o 18 0 0 475.74 486.17 53.48 o 19 0 0 777.97 889.59 124.58 o 20 0 0 263.33 360.88 88.85 o 21 0 0 55.35 103.13 55.57 o 2 1 0 1191.79 1574.13 42.59 o 3 1 0 350.02 424.25 18.38 o 4 1 0 1676.76 1812.76 46.71 o 5 1 0 948.32 1130.11 42.52 o 6 1 0 140.65 144.87 8.80 o 7 1 0 1.86 10.70 5.36 o 8 1 0 123.53 158.96 12.42 o 9 1 0 5.06 13.05 9.06 o 10 1 0 3.37 14.09 7.21 o 11 1 0 269.77 304.40 22.85 o 12 1 0 199.42 195.35 23.59 o 13 1 0 280.55 312.46 25.12 o 14 1 0 188.04 216.01 22.26 o 15 1 0 248.96 281.55 37.24 o 16 1 0 228.58 255.10 25.81 o 17 1 0 2144.25 2137.15 74.02 o 18 1 0 0.62 59.62 31.76 o 19 1 0 812.24 859.79 69.29 o 20 1 0 15.10 112.54 41.39 o 21 1 0 64.52 138.22 41.76 o 0 2 0 1116.40 1250.74 36.35 o 1 2 0 1046.67 1046.28 42.63 o 2 2 0 1356.11 1514.78 35.09 o 3 2 0 1018.83 1094.69 65.63 o 4 2 0 409.21 503.40 37.52 o 5 2 0 624.31 680.33 22.60 o 6 2 0 2760.64 2690.98 66.66 o 7 2 0 1527.90 1867.92 67.59 o 8 2 0 756.47 828.32 36.56 o 9 2 0 102.34 113.72 21.58 o 10 2 0 11.26 46.43 10.64 o 11 2 0 156.54 197.74 20.72 o 12 2 0 523.08 602.49 33.46 o 13 2 0 47.40 56.75 14.26 o 14 2 0 191.33 199.61 23.83 o 15 2 0 7.38 32.99 16.09 o 16 2 0 75.08 92.12 23.93 o 17 2 0 37.29 51.46 25.51 o 18 2 0 971.63 1053.39 66.65 o 19 2 0 530.67 538.67 59.31 o 20 2 0 222.94 275.09 37.72 o 21 2 0 259.73 289.10 77.88 o 1 3 0 5595.07 5663.33 111.09 o 2 3 0 2699.46 2720.81 34.31 o 3 3 0 29.40 20.09 4.05 o 4 3 0 3.90 9.20 2.58 o 5 3 0 5946.84 5946.54 246.61 o 6 3 0 611.27 616.44 32.17 o 7 3 0 2.67 3.19 3.48 o 8 3 0 174.69 156.64 15.55 o 9 3 0 1228.38 1199.00 87.13 o 10 3 0 940.99 959.31 62.29 o 11 3 0 44.21 25.73 13.11 o 12 3 0 595.52 620.81 45.55 o 13 3 0 1387.76 1410.85 67.92 o 14 3 0 633.05 673.52 39.04 o 15 3 0 33.23 55.47 14.74 o 16 3 0 50.29 91.72 15.99 o 17 3 0 0.29 53.47 22.62 o 18 3 0 236.46 263.40 35.79 o 19 3 0 115.71 134.54 28.36 o 20 3 0 4.39 14.32 25.65 o 21 3 0 89.13 137.71 40.55 o 0 4 0 981.20 940.97 33.01 o 1 4 0 1442.46 1408.20 39.89 o 2 4 0 163.80 172.61 11.41 o 3 4 0 542.32 588.74 15.34 o 4 4 0 17.46 6.26 3.33 o 5 4 0 24.03 25.69 7.26 o 6 4 0 986.91 1032.73 27.24 o 7 4 0 60.19 57.67 9.44 o 8 4 0 369.18 366.99 17.37 o 9 4 0 72.56 60.81 7.42 o 10 4 0 19.48 28.95 8.77 o 11 4 0 323.63 321.19 19.79 o 12 4 0 410.60 439.42 35.71 o 13 4 0 620.09 632.85 45.31 o 14 4 0 215.73 246.59 24.55 o 15 4 0 48.14 54.57 14.84 o 16 4 0 12.76 50.95 18.08 o 17 4 0 47.52 79.32 20.43 o 18 4 0 0.90 32.38 10.03 o 19 4 0 0.00 2.35 14.68 o 20 4 0 43.87 88.08 37.63 o 1 5 0 26.46 48.70 9.37 o 2 5 0 0.55 5.14 4.11 o 3 5 0 2551.23 2488.05 38.56 o 4 5 0 68.52 56.24 5.99 o 5 5 0 778.10 729.83 27.09 o 6 5 0 1035.45 981.85 49.39 o 7 5 0 1095.63 1110.31 49.70 o 8 5 0 53.32 38.60 8.26 o 9 5 0 236.44 207.78 14.96 o 10 5 0 43.45 30.68 6.59 o 11 5 0 25.44 37.13 10.69 o 12 5 0 45.93 65.22 11.52 o 13 5 0 121.79 120.76 20.45 o 14 5 0 264.64 262.29 23.02 o 15 5 0 41.59 41.65 10.77 o 16 5 0 895.42 840.64 51.78 o 17 5 0 375.86 357.98 35.14 o 18 5 0 18.77 23.60 15.79 o 19 5 0 157.75 128.18 34.68 o 20 5 0 432.32 472.90 55.63 o 0 6 0 1791.83 1854.43 76.79 o 1 6 0 1198.84 1127.08 29.98 o 2 6 0 4.82 7.27 4.58 o 3 6 0 495.66 427.43 16.33 o 4 6 0 23.04 12.55 5.19 o 5 6 0 130.30 112.23 8.94 o 6 6 0 18.53 11.54 7.77 o 7 6 0 388.22 346.29 19.55 o 8 6 0 700.61 671.36 29.43 o 9 6 0 1.08 -0.76 6.74 o 10 6 0 452.93 415.12 25.56 o 11 6 0 640.13 618.87 28.69 o 12 6 0 446.81 437.70 27.92 o 13 6 0 1149.54 1216.15 48.38 o 14 6 0 928.37 857.01 42.26 o 15 6 0 29.17 45.99 15.83 o 16 6 0 3.96 9.61 9.68 o 17 6 0 1.33 -15.17 15.17 o 18 6 0 32.17 5.99 12.08 o 19 6 0 101.61 85.77 22.67 o 1 7 0 105.25 103.06 10.06 o 2 7 0 0.17 3.33 5.39 o 3 7 0 26.59 25.59 7.13 o 4 7 0 4.49 12.31 4.36 o 5 7 0 71.55 83.28 7.69 o 6 7 0 145.15 140.81 14.11 o 7 7 0 113.04 91.02 13.22 o 8 7 0 7.81 10.66 9.23 o 9 7 0 190.83 183.04 16.19 o 10 7 0 289.64 265.42 20.82 o 11 7 0 1.03 0.16 6.74 o 12 7 0 548.65 567.67 29.55 o 13 7 0 156.74 163.10 18.83 o 14 7 0 81.03 57.90 15.41 o 15 7 0 266.11 275.34 35.97 o 16 7 0 79.96 54.34 28.89 o 17 7 0 27.39 12.19 14.50 o 18 7 0 9.12 -13.21 13.21 o 0 8 0 15.09 28.00 8.68 o 1 8 0 40.38 42.74 7.09 o 2 8 0 27.86 32.18 8.13 o 3 8 0 54.64 42.09 6.06 o 4 8 0 6.18 9.51 5.46 o 5 8 0 707.22 580.27 30.35 o 6 8 0 101.39 95.63 11.51 o 7 8 0 5660.85 5634.27 139.33 o 8 8 0 1469.04 1545.82 72.74 o 9 8 0 277.31 245.23 29.85 o 10 8 0 259.61 230.44 23.66 o 11 8 0 48.24 40.77 13.14 o 12 8 0 345.43 369.19 27.13 o 13 8 0 108.45 61.76 15.78 o 14 8 0 230.43 153.95 26.65 o 15 8 0 0.33 -18.40 25.84 o 16 8 0 2.66 -17.23 18.45 o 17 8 0 80.03 66.83 18.78 o 1 9 0 182.27 205.19 23.38 o 2 9 0 2.52 2.96 8.30 o 3 9 0 159.36 183.00 18.59 o 4 9 0 6.98 14.18 7.59 o 5 9 0 1150.85 1158.63 63.71 o 6 9 0 0.13 4.41 11.07 o 7 9 0 287.78 288.05 32.19 o 8 9 0 464.39 477.03 42.99 o 9 9 0 171.76 193.62 28.99 o 10 9 0 0.03 20.61 14.38 o 11 9 0 0.36 -6.85 11.94 o 12 9 0 122.72 97.94 23.22 o 13 9 0 5.64 13.72 18.44 o 14 9 0 28.30 51.89 24.23 o 15 9 0 3.99 19.85 32.85 o 16 9 0 62.99 95.53 42.30 o 0 10 0 37.84 37.22 11.99 o 1 10 0 41.79 54.84 11.68 o 2 10 0 49.35 46.42 13.29 o 3 10 0 21.89 7.66 12.80 o 4 10 0 64.69 89.47 21.17 o 5 10 0 296.66 301.70 35.38 o 6 10 0 66.72 47.89 15.77 o 7 10 0 20.28 18.89 13.52 o 8 10 0 353.83 382.47 40.46 o 9 10 0 208.94 230.84 32.74 o 10 10 0 12.00 11.17 12.50 o 11 10 0 374.88 362.74 41.23 o 12 10 0 32.79 71.01 25.67 o 13 10 0 68.68 42.72 24.77 o 14 10 0 42.56 80.99 31.74 o 1 11 0 423.06 483.44 41.03 o 2 11 0 342.82 409.21 38.96 o 3 11 0 52.01 80.12 20.39 o 4 11 0 8.40 21.12 11.95 o 5 11 0 167.45 238.06 33.26 o 6 11 0 483.14 583.23 51.55 o 7 11 0 56.53 85.01 22.00 o 8 11 0 3.46 10.54 17.35 o 9 11 0 0.17 21.78 16.93 o 10 11 0 0.38 20.23 14.03 o 11 11 0 10.28 25.28 18.69 o 12 11 0 218.90 261.74 49.64 o 0 12 0 184.71 348.26 70.93 o 1 12 0 4.94 31.66 17.87 o 2 12 0 10.95 28.18 20.87 o 3 12 0 0.32 2.43 12.62 o 4 12 0 25.89 41.82 13.46 o 5 12 0 34.94 58.13 18.97 o 6 12 0 133.10 173.59 37.61 o 7 12 0 122.21 188.81 33.63 o 8 12 0 60.05 78.69 24.72 o 9 12 0 0.07 16.60 13.13 o 1 13 0 3.69 6.73 27.44 o 2 13 0 198.96 276.59 47.90 o 3 13 0 0.49 -2.73 17.36 o 4 13 0 249.67 349.22 52.46 o -21 1 1 0.20 165.80 54.58 o -20 1 1 96.99 167.56 48.68 o -19 1 1 564.81 691.44 82.73 o -18 1 1 232.70 237.73 38.16 o -17 1 1 4.99 24.16 30.97 o -16 1 1 1523.47 1413.03 54.86 o -15 1 1 2.30 4.47 9.32 o -14 1 1 1620.24 1575.78 53.56 o -13 1 1 1347.86 1288.00 46.24 o -12 1 1 349.71 331.18 22.19 o -11 1 1 446.41 434.33 23.79 o -10 1 1 197.69 190.00 13.29 o -9 1 1 3460.88 3360.44 68.39 o -8 1 1 397.01 449.06 14.50 o -7 1 1 33.25 47.37 5.06 o -6 1 1 1324.66 1268.47 23.19 o -5 1 1 376.34 323.96 14.86 o -4 1 1 2973.84 3679.58 140.58 o -3 1 1 3405.72 4069.75 162.66 o -2 1 1 1117.36 1517.06 60.48 o -1 1 1 2431.84 3224.66 124.89 o 0 1 1 83.18 92.33 7.28 o 1 1 1 457.20 557.54 28.09 o 2 1 1 133.01 182.98 11.99 o 3 1 1 16343.24 22280.36 666.38 o 4 1 1 1.41 14.14 5.39 o 5 1 1 2496.98 3081.75 104.88 o 6 1 1 3628.13 4390.62 108.65 o 7 1 1 2207.76 2760.29 95.42 o 8 1 1 13.49 9.56 7.31 o 9 1 1 2064.06 2343.91 101.02 o 10 1 1 140.80 130.73 31.28 o 11 1 1 286.42 366.07 35.06 o 12 1 1 642.61 694.39 52.29 o 13 1 1 260.16 350.82 37.23 o 14 1 1 34.97 75.40 21.21 o 15 1 1 10.80 31.57 24.80 o 16 1 1 871.06 896.66 47.82 o 17 1 1 160.75 188.45 23.92 o 18 1 1 46.73 63.89 15.94 o 19 1 1 48.18 61.12 17.88 o 20 1 1 41.12 79.44 22.49 o 21 1 1 71.17 61.20 27.99 o -21 2 1 252.62 295.65 73.08 o -20 2 1 15.76 129.91 46.58 o -19 2 1 164.20 261.29 78.61 o -18 2 1 122.31 134.59 42.51 o -17 2 1 5.22 22.81 18.74 o -16 2 1 77.34 69.20 14.22 o -15 2 1 325.72 330.60 26.44 o -14 2 1 1239.78 1170.83 47.25 o -13 2 1 49.13 46.69 10.63 o -12 2 1 53.02 46.39 10.49 o -11 2 1 495.64 538.77 18.92 o -10 2 1 566.87 553.71 33.36 o -9 2 1 0.28 -1.76 6.07 o -8 2 1 7.85 4.34 6.42 o -7 2 1 984.46 1277.26 34.61 o -6 2 1 388.73 357.39 15.26 o -5 2 1 4.51 0.00 2.70 o -4 2 1 5277.50 5363.73 201.79 o -3 2 1 712.22 627.95 14.30 o -2 2 1 442.06 412.59 11.98 o -1 2 1 24507.76 24221.00 649.43 o 0 2 1 622.62 702.50 26.24 o 1 2 1 5130.94 5730.06 93.88 o 2 2 1 3225.18 3770.79 104.45 o 3 2 1 1352.04 1445.58 52.20 o 4 2 1 228.73 243.47 20.29 o 5 2 1 124.72 118.12 8.97 o 6 2 1 85.84 122.70 11.62 o 7 2 1 609.39 672.37 55.18 o 8 2 1 2479.48 3095.92 217.66 o 9 2 1 379.71 502.68 28.04 o 10 2 1 1067.74 1297.76 83.65 o 11 2 1 1999.08 2206.16 124.87 o 12 2 1 35.34 32.70 13.83 o 13 2 1 246.76 322.70 30.57 o 14 2 1 568.21 666.09 39.59 o 15 2 1 809.57 807.30 44.25 o 16 2 1 854.48 903.78 47.96 o 17 2 1 338.69 366.89 31.69 o 18 2 1 1.70 26.55 12.20 o 19 2 1 148.83 162.86 27.95 o 20 2 1 39.72 38.94 19.43 o 21 2 1 404.35 294.39 38.69 o -21 3 1 15.35 135.52 49.49 o -20 3 1 23.59 97.24 42.76 o 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1 4.21 9.28 11.37 o 17 3 1 1.56 25.11 11.24 o 18 3 1 1.04 30.43 17.46 o 19 3 1 0.14 25.69 16.73 o 20 3 1 17.45 14.52 21.92 o 21 3 1 0.12 9.88 14.33 o -20 4 1 8.27 53.66 37.31 o -19 4 1 235.66 285.03 58.37 o -18 4 1 31.14 52.72 25.66 o -17 4 1 34.59 75.51 26.81 o -16 4 1 34.35 64.03 21.57 o -15 4 1 822.83 755.25 60.29 o -14 4 1 823.17 820.92 49.08 o -13 4 1 246.05 249.38 24.61 o -12 4 1 25.12 9.29 9.53 o -11 4 1 452.35 376.08 35.90 o -10 4 1 639.66 614.97 46.11 o -9 4 1 0.01 15.34 6.13 o -8 4 1 1611.98 1505.51 60.22 o -7 4 1 7471.87 7493.97 142.09 o -6 4 1 3521.27 3426.52 85.62 o -5 4 1 413.10 416.51 17.92 o -4 4 1 9.67 21.33 4.32 o -3 4 1 1161.08 970.56 29.74 o -2 4 1 1912.50 1913.03 35.94 o -1 4 1 1757.79 1515.95 28.19 o 0 4 1 7223.49 6828.92 89.21 o 1 4 1 1759.06 1619.19 56.10 o 2 4 1 468.42 417.94 16.87 o 3 4 1 203.55 238.61 11.87 o 4 4 1 619.61 569.17 14.67 o 5 4 1 124.47 135.58 11.99 o 6 4 1 156.80 146.05 11.53 o 7 4 1 816.88 825.82 24.24 o 8 4 1 719.05 757.99 34.50 o 9 4 1 35.46 44.39 8.62 o 10 4 1 166.70 188.42 17.40 o 11 4 1 175.02 137.17 17.59 o 12 4 1 54.02 62.49 12.54 o 13 4 1 4.43 7.27 8.51 o 14 4 1 61.60 69.47 12.68 o 15 4 1 218.39 246.35 22.59 o 16 4 1 6.34 17.55 9.24 o 17 4 1 78.63 99.90 18.23 o 18 4 1 214.26 211.70 27.26 o 19 4 1 50.14 45.65 15.98 o 20 4 1 146.20 131.37 23.95 o -20 5 1 6.24 56.25 28.49 o -19 5 1 142.03 152.36 43.62 o -18 5 1 8.06 38.64 16.72 o -17 5 1 0.81 25.59 14.70 o -16 5 1 133.37 179.78 28.44 o -15 5 1 110.64 104.94 24.29 o -14 5 1 125.19 96.08 22.67 o -13 5 1 55.55 78.60 14.99 o -12 5 1 89.67 73.20 12.87 o -11 5 1 52.05 48.38 6.39 o -10 5 1 1.90 5.92 8.46 o -9 5 1 361.17 399.49 29.48 o -8 5 1 154.63 170.80 21.65 o -7 5 1 185.13 169.06 20.23 o -6 5 1 518.26 513.79 26.77 o -5 5 1 329.51 334.94 18.19 o -4 5 1 1146.21 1228.34 33.27 o -3 5 1 194.12 200.59 10.26 o -2 5 1 2008.79 2078.69 39.82 o -1 5 1 146.38 184.90 12.80 o 0 5 1 5103.17 5030.62 59.88 o 1 5 1 63.88 41.12 5.86 o 2 5 1 1641.71 1543.77 47.00 o 3 5 1 3423.06 3189.84 68.66 o 4 5 1 2377.27 2357.71 46.90 o 5 5 1 113.36 129.28 9.12 o 6 5 1 5.13 2.68 3.72 o 7 5 1 20.82 12.50 4.60 o 8 5 1 140.91 132.58 22.65 o 9 5 1 1012.92 1001.95 46.75 o 10 5 1 317.66 319.60 20.20 o 11 5 1 327.31 356.55 23.94 o 12 5 1 178.51 172.44 17.57 o 13 5 1 456.51 477.50 29.71 o 14 5 1 31.40 23.92 11.72 o 15 5 1 542.56 573.17 36.70 o 16 5 1 501.12 480.30 32.85 o 17 5 1 771.61 735.48 49.95 o 18 5 1 0.24 3.51 12.18 o 19 5 1 82.67 78.60 17.06 o 20 5 1 76.33 60.46 21.15 o -19 6 1 51.13 70.64 18.12 o -18 6 1 75.86 67.08 23.06 o -17 6 1 0.59 25.72 14.07 o -16 6 1 12.30 6.78 15.23 o -15 6 1 192.10 186.91 28.12 o -14 6 1 95.28 88.61 15.90 o -13 6 1 124.56 145.59 21.10 o -12 6 1 362.95 361.66 24.81 o -11 6 1 127.04 104.43 11.58 o -10 6 1 276.34 234.43 19.44 o -9 6 1 2.06 15.89 8.29 o -8 6 1 6.00 14.89 7.00 o -7 6 1 289.83 316.76 22.96 o -6 6 1 185.69 191.28 15.13 o -5 6 1 54.48 41.56 8.08 o -4 6 1 3.98 1.40 2.93 o -3 6 1 519.36 515.94 17.89 o -2 6 1 37.24 42.61 8.05 o -1 6 1 38.18 39.58 6.81 o 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